3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane

C27H54F2O6 — CID 121265039

IUPAC3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane
SMILESCC(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)F)OC(C)(C)CCOC(C)(C)F
InChIInChI=1S/C27H54F2O6/c1-21(2)30-16-13-23(3,4)33-19-22(35-25(7,8)15-18-32-27(11,12)29)20-34-24(5,6)14-17-31-26(9,10)28/h21-22H,13-20H2,1-12H3
InChIKeyLREDGJBCZBDXPC-UHFFFAOYSA-N
MW512.72 g/mol
LogP6.78
Rot. Bonds20

About 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane

3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane (PubChem CID 121265039) has the molecular formula C27H54F2O6 and a molecular weight of 512.72 g/mol. Its IUPAC name is 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane.

Molecular Properties

Compound Name3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane
PubChem CID121265039
Molecular FormulaC27H54F2O6
Molecular Weight512.72 g/mol
Exact Mass512.39
IUPAC Name3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane
SMILESCC(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)F)OC(C)(C)CCOC(C)(C)F
InChIInChI=1S/C27H54F2O6/c1-21(2)30-16-13-23(3,4)33-19-22(35-25(7,8)15-18-32-27(11,12)29)20-34-24(5,6)14-17-31-26(9,10)28/h21-22H,13-20H2,1-12H3
InChIKeyLREDGJBCZBDXPC-UHFFFAOYSA-N
XLogP6.78
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane?
The IUPAC name of 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane (CID 121265039) is 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane.
What is the SMILES notation for 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane?
The canonical SMILES for 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane is CC(C)OCCC(C)(C)OCC(COC(C)(C)CCOC(C)(C)F)OC(C)(C)CCOC(C)(C)F.
What is the InChIKey of 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane?
The InChIKey is LREDGJBCZBDXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54F2O6/c1-21(2)30-16-13-23(3,4)33-19-22(35-25(7,8)15-18-32-27(11,12)29)20-34-24(5,6)14-17-31-26(9,10)28/h21-22H,13-20H2,1-12H3.
What are the key properties of 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane?
3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane has a molecular weight of 512.72 g/mol, XLogP of 6.78, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-bis[[4-(2-fluoropropan-2-yloxy)-2-methylbutan-2-yl]oxy]propoxy]-3-methyl-1-propan-2-yloxybutane is sourced from PubChem (CID 121265039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).